Noncovalent interactions, which usually feature tunable strength, reversibility, and
environmental adaptability, have been recognized as driving forces in a variety of biological …

Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …

Receptor tyrosine kinase signalling pathways have been successfully targeted to inhibit
proliferation and angiogenesis for cancer therapy. However, kinase deregulation has been …

Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

In 1982, Kuntz et al. published an article with the title “A Geometric Approach to
Macromolecule-Ligand Interactions”, where they described a method “to explore …

Structure-based drug discovery (SBDD) is becoming an essential tool in assisting fast and
cost-efficient lead discovery and optimization. The application of rational, structure-based …

Molecular recognition in biological systems relies on the existence of specific attractive
interactions between two partner molecules. Structure-based drug design seeks to identify …

When Szent-Györgyi called water the “matrix of life”, 1 he was echoing an old sentiment.
Paracelsus in the 16th century said that “water was the matrix of the world and of all its …

This manuscript presents the latest algorithmic and methodological developments to the
structure‐based design program DOCK 6.7 focused on an updated internal energy function …